468 research outputs found
Sum rules for X-ray magnetic circular dichroism spectra in strongly correlated ferromagnets
It is proven that the sum rules for X-ray magnetic dichroism (XMCD) spectra
that are used to separate spin and orbital contributions to the magnetic moment
are formally correct for an arbitrary strength of electron-electron
interactions. However, their practical application for strongly correlated
systems can become complicated due to the spectral density weight spreading
over a broad energy interval. Relevance of incoherent spectral density for the
XMCD sum rules is illustrated by a simple model of a ferromagnet with orbital
degrees of freedom.Comment: 4 pages, final versio
Aggregation Operators for Fuzzy Rationality Measures.
Fuzzy rationality measures represent a particular class of aggregation operators. Following the axiomatic approach developed in [1,3,4,5] rationality of fuzzy preferences may be seen as a fuzzy property of fuzzy preferences. Moreover, several rationality measures can be aggregated into a global rationality measure. We will see when and how this can be done. We will also comment upon the feasibility of their use in real life applications. Indeed, some of the rationality measures proposed, though intuitively (and axiomatically) sound, appear to be quite complex from a computational point of view
Vibrational Features of Water at the Low-Density/High-Density Liquid Structural Transformations
A structural transformation in water upon compression was recently observed
at the temperature ~K in the vicinity of the pressure ~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids
\textbf{357}, 1677 (2011)]. It was found that the transformations are related
with the principal structural changes within the first two coordination shells
as well as the deformation of the hydrogen-bond network. In this work we study
in details the influence of these structural transformations on the vibrational
molecular dynamics of water by means of molecular dynamics simulations on the
basis of the model Amoeba potential (~K, ~Atm). The
equation of state and the isothermal compressibility are found for the
considered (,)-range. The vibrational density of states extracted for
-frequency range manifests the two distinct modes, where the
high-frequency mode is independent on pressure whereas the low-frequency one
has the strong, non-monotonic pressure-dependence and exhibits a step-like
behavior at the pressure ~Atm. The extended analysis of the
local structural and vibrational properties discovers that there is a strong
correlation between the primary structural and vibrational aspects of the
liquid-liquid structural transformation related with the molecular
rearrangement within the range of the second coordination shell.Comment: Accepted to Physica A: Statistical Mechanics and its Application
Observation of magnetic circular dichroism in Fe L_{2,3} x-ray-fluorescence spectra
We report experiments demonstrating circular dichroism in the x-ray-fluorescence spectra of magnetic systems, as predicted by a recent theory. The data, on the L_{2,3} edges of ferromagnetic iron, are compared with fully relativistic local spin density functional calculations, and the relationship between the dichroic spectra and the spin-resolved local density of occupied states is discussed
On-site correlation in valence and core states of ferromagnetic nickel
We present a method which allows to include narrow-band correlation effects
into the description of both valence and core states and we apply it to the
prototypical case of nickel. The results of an ab-initio band calculation are
used as input mean-field eigenstates for the calculation of self-energy
corrections and spectral functions according to a three-body scattering
solution of a multi-orbital Hubbard hamiltonian. The calculated quasi-particle
spectra show a remarkable agreement with photoemission data in terms of band
width, exchange splitting, satellite energy position of valence states, spin
polarization of both the main line and the satellite of the 3p core level.Comment: 14 pages, 10 PostScript figures, RevTeX, submitted to PR
Direct observation of electron doping in La0.7Ce0.3MnO3 using x-ray absorption spectroscopy
We report on a X-ray absorption spectroscopic (XAS) study on a thin film of
La0.7Ce0.3MnO3, a manganite which was previously only speculated to be an
electron doped system. The measurements clearly show that the cerium is in the
Ce(IV) valence state and that the manganese is present in a mixture of Mn2+ and
Mn3+ valence states. These data unambiguously demonstrate that La0.7Ce0.3MnO3
is an electron doped colossal magnetoresistive manganite, a finding that may
open up new opportunities both for device applications as well as for further
basic research towards a better modelling of the colossal magnetoresistance
phenomenon in these materials.Comment: 4 pages, 3 figures, revised versio
Conducting clinical trials in sub-Saharan Africa: challenges and lessons learned from the Malawi Cryptosporidium study
Background
An effective drug to treat cryptosporidial diarrhea in HIV-infected individuals is a global health priority. Promising drugs need to be evaluated in endemic areas which may be challenged by both lack of resources and experience to conduct International Committee of Harmonisation-Good Clinical Practice (ICH-GCP)-compliant clinical trials.
Methods
We present the challenges and lessons learned in implementing a phase 2A, randomized, double-blind, placebo-controlled trial of clofazimine, in treatment of cryptosporidiosis among HIV-infected adults at a single site in Malawi.
Results
Primary challenges are grouped under study initiation, study population, study implementation, and cultural issues. The lessons learned primarily deal with regulatory system and operational barriers, and recommendations can be applied to other human experimental trials in low- and middle-income countries, specifically in sub-Saharan Africa.
Conclusion
This study demonstrated that initiating and implementing human experimental trials in sub-Saharan Africa can be challenging. However, solutions exist and successful execution requires careful planning, ongoing evaluation, responsiveness to new developments, and oversight of all trial operations
Novel Positive-Sense, Single-Stranded RNA (+ssRNA) Virus with Di-Cistronic Genome from Intestinal Content of Freshwater Carp (Cyprinus carpio)
A novel positive-sense, single-stranded RNA (+ssRNA) virus (Halastavi árva RNA virus, HalV; JN000306) with di-cistronic genome organization was serendipitously identified in intestinal contents of freshwater carps (Cyprinus carpio) fished by line-fishing from fishpond “Lőrinte halastó” located in Veszprém County, Hungary. The complete nucleotide (nt) sequence of the genomic RNA is 9565 nt in length and contains two long - non-in-frame - open reading frames (ORFs), which are separated by an intergenic region. The ORF1 (replicase) is preceded by an untranslated sequence of 827 nt, while an untranslated region of 139 nt follows the ORF2 (capsid proteins). The deduced amino acid (aa) sequences of the ORFs showed only low (less than 32%) and partial similarity to the non-structural (2C-like helicase, 3C-like cystein protease and 3D-like RNA dependent RNA polymerase) and structural proteins (VP2/VP4/VP3) of virus families in Picornavirales especially to members of the viruses with dicistronic genome. Halastavi árva RNA virus is present in intestinal contents of omnivorous freshwater carps but the origin and the host species of this virus remains unknown. The unique viral sequence and the actual position indicate that Halastavi árva RNA virus seems to be the first member of a new di-cistronic ssRNA virus. Further studies are required to investigate the specific host species (and spectrum), ecology and role of Halastavi árva RNA virus in the nature
Systematic theoretical study of the spin and orbital magnetic moments of 4d and 5d interfaces with Fe films
Results of ab initio calculations using the relativistic Local Spin Density
theory are presented for the magnetic moments of periodic 5d and 4d transition
metal interfaces with bcc Fe(001). In this systematic study we calculated the
layer-resolved spin and orbital magnetic moments over the entire series. For
the Fe/W(001) system, the Fe spin moment is reduced whilst its orbital moment
is strongly enhanced. In the W layers a spin moment is induced, which is
antiparallel to that of Fe in the first and fourth W layers but parallel to Fe
in the second and third W layers. The W orbital moment does not follow the spin
moment. It is aligned antiparallel to Fe in the first two W layers and changes
sign in the third and fourth W layers. Therefore, Hund's third rule is violated
in the first and third W layers, but not in the second and fourth W layers. The
trend in the spin and orbital moments over the 4d and 5d series for multilayers
is quite similar to previous impurity calculations. These observations strongly
suggest that these effects can be seen as a consequence of the hybridization
between 5d (4d) and Fe which is mostly due to band filling, and to a lesser
extent geometrical effects of either single impurity or interface
X-ray absorption spectroscopy systematics at the tungsten L-edge
A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, has been interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W<sup>0</sup>(PMe<sub>3</sub>)<sub>6</sub>], [W<sup>II</sup>Cl<sub>2</sub>(PMePh<sub>2</sub>)<sub>4</sub>], [W<sup>III</sup>Cl<sub>2</sub>(dppe)<sub>2</sub>][PF<sub>6</sub>] (dppe = 1,2-bis(diphenylphosphino)ethane), [W<sup>IV</sup>Cl<sub>4</sub>(PMePh<sub>2</sub>)<sub>2</sub>], [W<sup>V</sup>(NPh)Cl<sub>3</sub>(PMe<sub>3</sub>)<sub>2</sub>], and [W<sup>VI</sup>Cl<sub>6</sub>] correlate with formal oxidation state and have usefulness as references for the interpretation of the L-edge spectra of tungsten compounds with redox-active ligands and ambiguous electronic structure descriptions. The utility of these spectra arises from the combined correlation of the estimated branching ratio (EBR) of the L<sub>3,2</sub>-edges and the L<sub>1</sub> rising-edge energy with metal Z<sub>eff</sub>, thereby permitting an assessment of effective metal oxidation state. An application of these reference spectra is illustrated by their use as backdrop for the L-edge X-ray absorption spectra of [W<sup>IV</sup>(mdt)<sub>2</sub>(CO)<sub>2</sub>] and [W<sup>IV</sup>(mdt)<sub>2</sub>(CN)<sub>2</sub>]<sup>2–</sup> (mdt<sup>2–</sup> = 1,2-dimethylethene-1,2-dithiolate), which shows that both compounds are effectively W<sup>IV</sup> species. Use of metal L-edge XAS to assess a compound of uncertain formulation requires: 1) Placement of that data within the context of spectra offered by unambiguous calibrant compounds, preferably with the same coordination number and similar metal ligand distances. Such spectra assist in defining upper and/or lower limits for metal Z<sub>eff</sub> in the species of interest; 2) Evaluation of that data in conjunction with information from other physical methods, especially ligand K-edge XAS; 3) Increased care in interpretation if strong π-acceptor ligands, particularly CO, or π-donor ligands are present. The electron-withdrawing/donating nature of these ligand types, combined with relatively short metal-ligand distances, exaggerate the difference between formal oxidation state and metal Z<sub>eff</sub> or, as in the case of [W<sup>IV</sup>(mdt)<sub>2</sub>(CO)<sub>2</sub>], add other subtlety by modulating the redox level of other ligands in the coordination sphere
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